4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde

C16H21N3OS — CID 142463598

IUPAC4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde
SMILESCc1cc(C=O)n(Cc2nc(N3CCCCC3)sc2C)c1
InChIInChI=1S/C16H21N3OS/c1-12-8-14(11-20)19(9-12)10-15-13(2)21-16(17-15)18-6-4-3-5-7-18/h8-9,11H,3-7,10H2,1-2H3
InChIKeySZUFIZIBNFXMNB-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.41
Rot. Bonds4

About 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde

4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde (PubChem CID 142463598) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde
PubChem CID142463598
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde
SMILESCc1cc(C=O)n(Cc2nc(N3CCCCC3)sc2C)c1
InChIInChI=1S/C16H21N3OS/c1-12-8-14(11-20)19(9-12)10-15-13(2)21-16(17-15)18-6-4-3-5-7-18/h8-9,11H,3-7,10H2,1-2H3
InChIKeySZUFIZIBNFXMNB-UHFFFAOYSA-N
XLogP3.41
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde?
The IUPAC name of 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde (CID 142463598) is 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde?
The canonical SMILES for 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde is Cc1cc(C=O)n(Cc2nc(N3CCCCC3)sc2C)c1.
What is the InChIKey of 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde?
The InChIKey is SZUFIZIBNFXMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-12-8-14(11-20)19(9-12)10-15-13(2)21-16(17-15)18-6-4-3-5-7-18/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde?
4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde has a molecular weight of 303.43 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 142463598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).